(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide

C19H15IN2O — CID 127040471

IUPAC(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide
SMILESC[n+]1ccc2c([nH]c3ccccc32)c1C(=O)c1ccccc1.[I-]
InChIInChI=1S/C19H14N2O.HI/c1-21-12-11-15-14-9-5-6-10-16(14)20-17(15)18(21)19(22)13-7-3-2-4-8-13;/h2-12H,1H3;1H
InChIKeyAIEGFZHBPQHSHX-UHFFFAOYSA-N
MW414.25 g/mol
LogP0.38
Rot. Bonds2

About (2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide

(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide (PubChem CID 127040471) has the molecular formula C19H15IN2O and a molecular weight of 414.25 g/mol. Its IUPAC name is (2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide.

Molecular Properties

Compound Name(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide
PubChem CID127040471
Molecular FormulaC19H15IN2O
Molecular Weight414.25 g/mol
Exact Mass414.02
IUPAC Name(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide
SMILESC[n+]1ccc2c([nH]c3ccccc32)c1C(=O)c1ccccc1.[I-]
InChIInChI=1S/C19H14N2O.HI/c1-21-12-11-15-14-9-5-6-10-16(14)20-17(15)18(21)19(22)13-7-3-2-4-8-13;/h2-12H,1H3;1H
InChIKeyAIEGFZHBPQHSHX-UHFFFAOYSA-N
XLogP0.38
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide?
The IUPAC name of (2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide (CID 127040471) is (2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide.
What is the SMILES notation for (2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide?
The canonical SMILES for (2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide is C[n+]1ccc2c([nH]c3ccccc32)c1C(=O)c1ccccc1.[I-].
What is the InChIKey of (2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide?
The InChIKey is AIEGFZHBPQHSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O.HI/c1-21-12-11-15-14-9-5-6-10-16(14)20-17(15)18(21)19(22)13-7-3-2-4-8-13;/h2-12H,1H3;1H.
What are the key properties of (2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide?
(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide has a molecular weight of 414.25 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide is sourced from PubChem (CID 127040471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).